N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 597322
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1[nH]c(cc1C)CC(NC(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H23N3O3/c1-4-17(22)14-5-7-16(8-6-14)24-11-18(23)19-12(2)9-15-10-13(3)20-21-15/h5-8,10,12H,4,9,11H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: JBWUOOXOSYZVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.406893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5237126
• LogD (pH = 7.4): 1.5250211
• Log P: 1.5250379
• 摩尔折射率: 92.4076 cm^3
• 极化性: 35.16713 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.0
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 8